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Electronic and optical properties of hexathiapentacene in the gas and crystal phases

Bibliographic reference Cardia, R. ; Malloci, G. ; Rignanese, Gian-Marco ; Blase, X. ; Molteni, E. ; et. al. Electronic and optical properties of hexathiapentacene in the gas and crystal phases. In: Physical review. B, Condensed matter and materials physics, Vol. 93, no. 23, p. 235132 (2016)
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  1. Lucas Bruno, Trigaud Thierry, Videlot-Ackermann Christine, Organic transistors and phototransistors based on small molecules, 10.1002/pi.3213
  2. Appleton Anthony Lucas, Brombosz Scott M., Barlow Stephen, Sears John S., Bredas Jean-Luc, Marder Seth R., Bunz Uwe H.F., Effects of electronegative substitution on the optical and electronic properties of acenes and diazaacenes, 10.1038/ncomms1088
  3. Anthony John E., Functionalized Acenes and Heteroacenes for Organic Electronics, 10.1021/cr050966z
  4. Anthony John E., The Larger Acenes: Versatile Organic Semiconductors, 10.1002/anie.200604045
  5. Ma Hong, Yip Hin-Lap, Huang Fei, Jen Alex K.-Y., Interface Engineering for Organic Electronics, 10.1002/adfm.200902236
  6. Burke Kerry B., Shu Ying, Kemppinen Peter, Singh Birendra, Bown Mark, Liaw Irving I., Williamson Rachel M., Thomsen Lars, Dastoor Paul, Belcher Warwick, Forsyth Craig, Winzenberg Kevin N., Collis Gavin E., Single Crystal X-ray, AFM, NEXAFS, and OFET Studies on Angular Polycyclic Aromatic Silyl-Capped 7,14-Bis(ethynyl)dibenzo[b,def]chrysenes, 10.1021/cg201020w
  7. Sun Haoran, Putta Anjaneyulu, Billion Michael, Arene Trifluoromethylation: An Effective Strategy to Obtain Air-Stable n-Type Organic Semiconductors with Tunable Optoelectronic and Electron Transfer Properties, 10.1021/jp301718j
  8. Lobanova Griffith Olga, Gruhn Nadine E., Anthony John E., Purushothaman Balaji, Lichtenberger Dennis L., Electron Transfer Parameters of Triisopropylsilylethynyl-Substituted Oligoacenes, 10.1021/jp8070629
  9. Feng Xuejun, Li Qianshu, Gu Jiande, Cotton F. Albert, Xie Yaoming, Schaefer Henry F., Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene, 10.1021/jp809110f
  10. Griffith Olga Lobanova, Anthony John E., Jones Adolphus G., Lichtenberger Dennis L., Electronic Properties of Pentacene versus Triisopropylsilylethynyl-Substituted Pentacene: Environment-Dependent Effects of the Silyl Substituent, 10.1021/ja906917r
  11. Tang Ming L., Bao Zhenan, Halogenated Materials as Organic Semiconductors†, 10.1021/cm102182x
  12. Pedio M., Doyle B., Mahne N., Giglia A., Borgatti F., Nannarone S., Henze S.K.M., Temirov R., Tautz F.S., Casalis L., Hudej R., Danisman M.F., Nickel B., Growth of pentacene on Ag(111) surface: A NEXAFS study, 10.1016/j.apsusc.2007.07.125
  13. Yang Hoichang, Shin Tae Joo, Ling Mang-Mang, Cho Kilwon, Ryu Chang Y., Bao Zhenan, Conducting AFM and 2D GIXD Studies on Pentacene Thin Films, 10.1021/ja052478e
  14. Mattheus Christine C., Dros Anne B., Baas Jacob, Meetsma Auke, Boer Jan L. de, Palstra Thomas T. M., Polymorphism in pentacene, 10.1107/s010827010100703x
  15. Mattheus Christine C., Dros Anne B., Baas Jacob, Oostergetel Gert T., Meetsma Auke, de Boer Jan L., Palstra Thomas T.M., Identification of polymorphs of pentacene, 10.1016/s0379-6779(02)00467-8
  16. Mannsfeld Stefan C. B., Virkar Ajay, Reese Colin, Toney Michael F., Bao Zhenan, Precise Structure of Pentacene Monolayers on Amorphous Silicon Oxide and Relation to Charge Transport, 10.1002/adma.200803328
  17. Anger F., Scholz R., Adamski E., Broch K., Gerlach A., Sakamoto Y., Suzuki T., Schreiber F., Optical properties of fully and partially fluorinated rubrene in films and solution, 10.1063/1.4773520
  18. Briseno Alejandro L., Miao Qian, Ling Mang-Mang, Reese Colin, Meng Hong, Bao Zhenan, Wudl Fred, Hexathiapentacene:  Structure, Molecular Packing, and Thin-Film Transistors, 10.1021/ja066088j
  19. Mas-Torrent Marta, Durkut Murat, Hadley Peter, Ribas Xavi, Rovira Concepció, High Mobility of Dithiophene-Tetrathiafulvalene Single-Crystal Organic Field Effect Transistors, 10.1021/ja0393933
  20. Mas-Torrent Marta, Rovira Concepció, Tetrathiafulvalene derivatives for organic field effect transistors, 10.1039/b510121b
  21. Bendikov Michael, Wudl Fred, Perepichka Dmitrii F., Tetrathiafulvalenes, Oligoacenenes, and Their Buckminsterfullerene Derivatives:  The Brick and Mortar of Organic Electronics, 10.1021/cr030666m
  22. Perger W.F, Calculation of band gaps in molecular crystals using hybrid functional theory, 10.1016/s0009-2614(02)01879-1
  23. Marques Miguel A. L., Castro Alberto, Malloci Giuliano, Mulas Giacomo, Botti Silvana, Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons, 10.1063/1.2746031
  24. Sharifzadeh Sahar, Biller Ariel, Kronik Leeor, Neaton Jeffrey B., Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles, 10.1103/physrevb.85.125307
  25. Fonari Alexandr, Sutton Christopher, Brédas Jean-Luc, Coropceanu Veaceslav, Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals, 10.1103/physrevb.90.165205
  26. Turban David H. P., Teobaldi Gilberto, O'Regan David D., Hine Nicholas D. M., Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT, 10.1103/physrevb.93.165102
  27. Goodings E. P., Mitchard D. A., Owen G., Synthesis, structure, and electrical properties of naphthacene, pentacene, and hexacene sulphides, 10.1039/p19720001310
  28. Briseno Alejandro L., Mannsfeld Stefan C. B., Lu Xianmao, Xiong Yujie, Jenekhe Samson A., Bao Zhenan, Xia Younan, Fabrication of Field-Effect Transistors from Hexathiapentacene Single-Crystal Nanowires, 10.1021/nl0627036
  29. Kohn W., Nobel Lecture: Electronic structure of matter—wave functions and density functionals, 10.1103/revmodphys.71.1253
  30. Marques M.A.L., Gross E.K.U., TIME-DEPENDENT DENSITY FUNCTIONAL THEORY, 10.1146/annurev.physchem.55.091602.094449
  31. Valiev M., Bylaska E.J., Govind N., Kowalski K., Straatsma T.P., Van Dam H.J.J., Wang D., Nieplocha J., Apra E., Windus T.L., de Jong W.A., NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations, 10.1016/j.cpc.2010.04.018
  32. Malloci G., Mulas G., Cappellini G., Joblin C., Time-dependent density functional study of the electronic spectra of oligoacenes in the charge states −1, 0, +1, and +2, 10.1016/j.chemphys.2007.07.046
  33. Cappellini G., Malloci G., Mulas G., Electronic excitations of oligoacenes: A time dependent density functional theory study, 10.1016/j.spmi.2008.12.019
  34. Malloci G., Cappellini G., Mulas G., Mattoni A., Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study, 10.1016/j.chemphys.2011.04.013
  35. Cardia R., Malloci G., Mattoni A., Cappellini G., Effects of TIPS-Functionalization and Perhalogenation on the Electronic, Optical, and Transport Properties of Angular and Compact Dibenzochrysene, 10.1021/jp502022t
  36. Becke Axel D., Density‐functional thermochemistry. III. The role of exact exchange, 10.1063/1.464913
  37. Lee Chengteh, Yang Weitao, Parr Robert G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, 10.1103/physrevb.37.785
  38. Stephens P. J., Devlin F. J., Chabalowski C. F., Frisch M. J., Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields, 10.1021/j100096a001
  39. Jones R. O., Gunnarsson O., The density functional formalism, its applications and prospects, 10.1103/revmodphys.61.689
  40. Malloci Giuliano, Cappellini Giancarlo, Mulas Giacomo, Satta Guido, Quasiparticle effects and optical absorption in small fullerenelike GaP clusters, 10.1103/physrevb.70.205429
  41. M. E. Casida, Recent Advances in Density Functional Theory: Vol. I (1995)
  42. Onida Giovanni, Reining Lucia, Rubio Angel, Electronic excitations: density-functional versus many-body Green’s-function approaches, 10.1103/revmodphys.74.601
  43. Blase X., Attaccalite C., Olevano V., First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications, 10.1103/physrevb.83.115103
  44. Blase X., Attaccalite C., Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach, 10.1063/1.3655352
  45. Jacquemin Denis, Duchemin Ivan, Blase Xavier, Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set, 10.1021/acs.jctc.5b00304
  46. Gonze X., Amadon B., Anglade P.-M., Beuken J.-M., Bottin F., Boulanger P., Bruneval F., Caliste D., Caracas R., Côté M., Deutsch T., Genovese L., Ghosez Ph., Giantomassi M., Goedecker S., Hamann D.R., Hermet P., Jollet F., Jomard G., Leroux S., Mancini M., Mazevet S., Oliveira M.J.T., Onida G., Pouillon Y., Rangel T., Rignanese G.-M., Sangalli D., Shaltaf R., Torrent M., Verstraete M.J., Zerah G., Zwanziger J.W., ABINIT: First-principles approach to material and nanosystem properties, 10.1016/j.cpc.2009.07.007
  47. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  48. Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.-M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez Ph., Raty J.-Y., Allan D.C., First-principles computation of material properties: the ABINIT software project, 10.1016/s0927-0256(02)00325-7
  49. Troullier N., Martins José Luriaas, Efficient pseudopotentials for plane-wave calculations, 10.1103/physrevb.43.1993
  50. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  51. Grimme Stefan, Antony Jens, Ehrlich Stephan, Krieg Helge, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, 10.1063/1.3382344
  52. Grimme Stefan, Ehrlich Stephan, Goerigk Lars, Effect of the damping function in dispersion corrected density functional theory, 10.1002/jcc.21759
  53. Hybertsen Mark S., Louie Steven G., Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, 10.1103/physrevb.34.5390
  54. Godby R. W., Schlüter M., Sham L. J., Self-energy operators and exchange-correlation potentials in semiconductors, 10.1103/physrevb.37.10159
  55. Bechstedt F., Del Sole R., Cappellini G., Reining Lucia, An efficient method for calculating quasiparticle energies in semiconductors, 10.1016/0038-1098(92)90476-p
  56. Marques Miguel A. L., Vidal Julien, Oliveira Micael J. T., Reining Lucia, Botti Silvana, Density-based mixing parameter for hybrid functionals, 10.1103/physrevb.83.035119
  57. Skone Jonathan H., Govoni Marco, Galli Giulia, Self-consistent hybrid functional for condensed systems, 10.1103/physrevb.89.195112
  58. Perdew John P., Ernzerhof Matthias, Burke Kieron, Rationale for mixing exact exchange with density functional approximations, 10.1063/1.472933
  59. Adamo Carlo, Barone Vincenzo, Toward reliable density functional methods without adjustable parameters: The PBE0 model, 10.1063/1.478522
  60. Heyd Jochen, Scuseria Gustavo E., Ernzerhof Matthias, Hybrid functionals based on a screened Coulomb potential, 10.1063/1.1564060
  61. Jain Manish, Chelikowsky James R., Louie Steven G., Reliability of Hybrid Functionals in Predicting Band Gaps, 10.1103/physrevlett.107.216806
  62. Varsano Daniele, Di Felice Rosa, Marques Miguel A. L., Rubio Angel, A TDDFT Study of the Excited States of DNA Bases and Their Assemblies, 10.1021/jp056120g
  63. Setyawan Wahyu, Curtarolo Stefano, High-throughput electronic band structure calculations: Challenges and tools, 10.1016/j.commatsci.2010.05.010
  64. Hummer Kerstin, Ambrosch-Draxl Claudia, Electronic properties of oligoacenes from first principles, 10.1103/physrevb.72.205205
  65. Tiago Murilo L., Northrup John E., Louie Steven G., Ab initiocalculation of the electronic and optical properties of solid pentacene, 10.1103/physrevb.67.115212